4-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 817523
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: c1(nc(c(o1)C)CN1CCC(N2CCOCC2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C21H28FN3O3/c1-15-20(23-21(28-15)18-4-3-17(26-2)13-19(18)22)14-24-7-5-16(6-8-24)25-9-11-27-12-10-25/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: IEFYRIDWPJXVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1146512
• LogD (pH = 7.4): 1.0462726
• Log P: 1.9556738
• 摩尔折射率: 116.2444 cm^3
• 极化性: 41.23738 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.5
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4